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Showing structure for CHEM043971: monensin
28263 -OEChem-10101915243D 109113 0 1 0 0 0 0 0999 V2000 0.0544 -0.5413 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 1.7628 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.2688 -0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 1.5899 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2644 -0.4510 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 3.0800 -2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5693 0.0375 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -0.7724 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -2.6234 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -3.7641 -0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -4.3868 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -1.6854 -1.0591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5163 1.1077 0.7192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4814 -0.3690 0.3764 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2161 -1.1759 -1.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7984 -2.3334 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 2.4209 0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4871 -1.1656 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -0.4367 -2.7617 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0243 1.3529 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 2.6202 1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 0.7548 -1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6089 0.3646 -2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -2.6293 -2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 3.7606 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 0.8837 -0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3067 1.3010 -0.4436 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8575 1.7398 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 2.5969 -1.0887 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6750 3.5768 -1.3074 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7120 1.6767 0.9879 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1643 0.4759 -3.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.2834 -0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0612 1.6422 1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -3.8919 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 0.1972 1.8940 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5666 -0.5332 0.5305 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9472 3.2631 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -1.0219 0.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2697 3.1245 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -0.0304 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 0.2034 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8648 -2.0263 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.2536 0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8985 -2.1869 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -3.5687 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.7003 2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 -0.7922 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 -2.0050 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -3.0631 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -2.8436 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -1.4932 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -0.6491 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 -1.1396 -3.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 0.5464 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 1.4481 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 2.7364 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 3.4865 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 1.7080 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -0.2850 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 1.2311 -3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -2.9012 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.1635 -3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 4.3493 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 4.3252 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 1.3849 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.8299 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 2.7985 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 1.3124 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 1.7850 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 2.3742 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 4.5524 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 1.1837 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 1.2709 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -0.0602 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 0.9910 -4.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.7159 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8032 2.2269 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 2.1196 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -3.6943 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -4.5832 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -4.4195 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -0.3098 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 3.4144 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 2.6660 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 4.2410 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -1.2488 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 3.2044 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 3.6783 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 3.6363 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -0.6273 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 0.8611 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -0.5640 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 3.0010 -3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8517 0.7592 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2398 -0.8104 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6863 0.6742 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 -2.1982 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 -2.5202 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 -2.3671 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8381 -0.6350 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 -1.2695 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -3.0310 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 -2.2234 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 -3.5701 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.2167 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -2.5548 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -2.0387 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -4.6183 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 30 1 0 0 0 0 6 94 1 0 0 0 0 7 37 1 0 0 0 0 7101 1 0 0 0 0 8 39 1 0 0 0 0 8 47 1 0 0 0 0 9 43 1 0 0 0 0 9105 1 0 0 0 0 10 46 1 0 0 0 0 10109 1 0 0 0 0 11 46 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 35 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 31 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 40 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 44 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44100 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28263 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 17 5 22 19 18 21 4 12 10 23 7 20 8 9 16 6 14 15 2 3 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.56 10 -0.65 101 0.4 105 0.4 109 0.5 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.28 17 0.56 2 -0.56 22 0.28 26 0.28 27 0.28 3 -0.56 30 0.28 37 0.56 39 0.28 4 -0.56 43 0.28 44 0.06 46 0.66 47 0.28 5 -0.56 6 -0.68 7 -0.68 8 -0.56 9 -0.68 94 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 45 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 10 11 46 anion 5 1 12 14 16 18 rings 5 2 13 17 20 21 rings 5 3 15 19 22 23 rings 6 4 17 25 27 29 30 rings 6 5 26 31 34 36 37 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 47 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 17 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00006E6700000001 > <PUBCHEM_MMFF94_ENERGY> 165.7998 > <PUBCHEM_FEATURE_SELFOVERLAP> 116.919 > <PUBCHEM_SHAPE_FINGERPRINT> 10581848 31 17704356550187492451 11135926 11 18336253644541797076 11445158 3 18410006607276938599 12128747 34 18188501288289545451 12422481 6 17701810008137500668 12522641 126 18261395576284589622 13782708 43 17531242816692338099 14856354 85 18272649056985081495 14955137 171 18201151036422797043 15183329 4 17489588999958914029 15297060 5 17489295379231765662 15392192 29 18272084977698094862 16628084 112 18339366249541703856 21223535 225 13326036360592624603 21792965 2 18343025505844010175 21927370 108 18049442544238028282 21987440 362 16341179693446013865 24771750 20 17969231191306400780 392239 28 18411987962417921707 437795 51 17822014203060209562 57527295 17 17914609708053285180 5912855 24 18122902303026231559 6523845 18 15936960951259761584 > <PUBCHEM_SHAPE_MULTIPOLES> 902.68 19.25 4.85 2.58 16.59 1.2 -0.83 3.38 8.05 -7.3 -0.29 1.27 0.33 -3.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1890.403 > <PUBCHEM_SHAPE_VOLUME> 510 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043971: monensin
